Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Mg hcp EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 [3.15729545278, 5.38840963274] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.78647726 0. 0. ] [-7.89323863 13.67149035 0. ] [ 0. 0. 26.94204816]] Unrelaxed Cell Vector: [15.7864772639, -7.89323863195, 13.671490346802857, 0.0, 0.0, 26.9420481637] Unrelaxed Cell Energy: -370.469406335 Energy of Unrelaxed Cell With Vacancy: -370.469406335 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:56 -368.503604 0.0415 FIRE: 1 22:30:56 -368.503727 0.0408 FIRE: 2 22:30:56 -368.503966 0.0396 FIRE: 3 22:30:56 -368.504307 0.0378 FIRE: 4 22:30:56 -368.504732 0.0354 FIRE: 5 22:30:56 -368.505218 0.0326 FIRE: 6 22:30:56 -368.505739 0.0292 FIRE: 7 22:30:56 -368.506269 0.0255 FIRE: 8 22:30:56 -368.506832 0.0211 FIRE: 9 22:30:56 -368.507391 0.0159 FIRE: 10 22:30:56 -368.507889 0.0101 FIRE: 11 22:30:56 -368.508273 0.0057 FIRE: 12 22:30:56 -368.508451 0.0040 FIRE: 13 22:30:56 -368.508405 0.0081 FIRE: 14 22:30:56 -368.508410 0.0080 FIRE: 15 22:30:56 -368.508420 0.0077 FIRE: 16 22:30:56 -368.508435 0.0074 FIRE: 17 22:30:56 -368.508454 0.0069 FIRE: 18 22:30:57 -368.508475 0.0064 FIRE: 19 22:30:57 -368.508498 0.0057 FIRE: 20 22:30:57 -368.508522 0.0050 FIRE: 21 22:30:57 -368.508548 0.0041 FIRE: 22 22:30:57 -368.508575 0.0031 FIRE: 23 22:30:57 -368.508600 0.0025 FIRE: 24 22:30:57 -368.508622 0.0019 FIRE: 25 22:30:57 -368.508637 0.0011 FIRE: 26 22:30:57 -368.508645 0.0018 FIRE: 27 22:30:57 -368.508646 0.0027 FIRE: 28 22:30:57 -368.508646 0.0026 FIRE: 29 22:30:57 -368.508647 0.0026 FIRE: 30 22:30:57 -368.508648 0.0025 FIRE: 31 22:30:57 -368.508650 0.0023 FIRE: 32 22:30:57 -368.508652 0.0022 FIRE: 33 22:30:57 -368.508654 0.0020 FIRE: 34 22:30:57 -368.508656 0.0017 FIRE: 35 22:30:57 -368.508659 0.0015 FIRE: 36 22:30:57 -368.508661 0.0012 FIRE: 37 22:30:57 -368.508664 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.509043 Iterations: 228 Function evaluations: 457 Current VFE: -0.509043259357 Energy of Supercell: -370.469406335 Unrelaxed Cell Volume: 5814.7586951 Current Relaxed Cell Volume: 5701.18435673 Current Relaxation Volume: 113.574338366 Current Cell: [[ 1.59132458e+01 0.00000000e+00 0.00000000e+00] [-7.95662291e+00 1.37812752e+01 0.00000000e+00] [ 1.98932106e-04 -5.42271849e-05 2.59966214e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:09 -369.496572 0.0361 FIRE: 1 22:31:09 -369.496652 0.0354 FIRE: 2 22:31:09 -369.496808 0.0342 FIRE: 3 22:31:09 -369.497028 0.0324 FIRE: 4 22:31:09 -369.497298 0.0300 FIRE: 5 22:31:09 -369.497602 0.0272 FIRE: 6 22:31:09 -369.497921 0.0240 FIRE: 7 22:31:09 -369.498237 0.0206 FIRE: 8 22:31:09 -369.498567 0.0167 FIRE: 9 22:31:09 -369.498888 0.0126 FIRE: 10 22:31:09 -369.499175 0.0087 FIRE: 11 22:31:09 -369.499410 0.0069 FIRE: 12 22:31:09 -369.499580 0.0075 FIRE: 13 22:31:09 -369.499687 0.0077 FIRE: 14 22:31:09 -369.499735 0.0082 FIRE: 15 22:31:09 -369.499743 0.0080 FIRE: 16 22:31:09 -369.499758 0.0077 FIRE: 17 22:31:09 -369.499779 0.0072 FIRE: 18 22:31:09 -369.499805 0.0066 FIRE: 19 22:31:09 -369.499834 0.0059 FIRE: 20 22:31:09 -369.499865 0.0051 FIRE: 21 22:31:09 -369.499896 0.0046 FIRE: 22 22:31:09 -369.499928 0.0039 FIRE: 23 22:31:09 -369.499959 0.0031 FIRE: 24 22:31:09 -369.499985 0.0022 FIRE: 25 22:31:09 -369.500004 0.0015 FIRE: 26 22:31:09 -369.500015 0.0024 FIRE: 27 22:31:09 -369.500020 0.0033 FIRE: 28 22:31:09 -369.500020 0.0032 FIRE: 29 22:31:09 -369.500022 0.0031 FIRE: 30 22:31:09 -369.500024 0.0030 FIRE: 31 22:31:09 -369.500026 0.0028 FIRE: 32 22:31:09 -369.500030 0.0026 FIRE: 33 22:31:09 -369.500033 0.0024 FIRE: 34 22:31:09 -369.500036 0.0021 FIRE: 35 22:31:09 -369.500040 0.0018 FIRE: 36 22:31:09 -369.500044 0.0015 FIRE: 37 22:31:09 -369.500048 0.0011 FIRE: 38 22:31:09 -369.500051 0.0007 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.512539 Iterations: 396 Function evaluations: 713 Current VFE: -0.512539248614 Energy of Supercell: -370.469406335 Unrelaxed Cell Volume: 5814.7586951 Current Relaxed Cell Volume: 5700.6607447 Current Relaxation Volume: 114.0979504 Current Cell: [[ 1.59136964e+01 0.00000000e+00 0.00000000e+00] [-7.95684820e+00 1.37816651e+01 0.00000000e+00] [ 6.61475696e-06 -6.88629262e-05 2.59927623e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:28 -369.500068 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.512539 Iterations: 194 Function evaluations: 401 Step Time Energy fmax FIRE: 0 22:31:39 -369.500068 0.0009 FIRE: 1 22:31:39 -369.500068 0.0009 FIRE: 2 22:31:39 -369.500068 0.0009 FIRE: 3 22:31:39 -369.500069 0.0008 FIRE: 4 22:31:39 -369.500070 0.0008 FIRE: 5 22:31:39 -369.500070 0.0008 FIRE: 6 22:31:39 -369.500071 0.0008 FIRE: 7 22:31:39 -369.500072 0.0007 FIRE: 8 22:31:39 -369.500074 0.0007 FIRE: 9 22:31:39 -369.500075 0.0006 FIRE: 10 22:31:40 -369.500077 0.0006 FIRE: 11 22:31:40 -369.500078 0.0006 FIRE: 12 22:31:40 -369.500080 0.0005 FIRE: 13 22:31:40 -369.500082 0.0005 FIRE: 14 22:31:40 -369.500084 0.0004 FIRE: 15 22:31:40 -369.500086 0.0003 FIRE: 16 22:31:40 -369.500087 0.0002 FIRE: 17 22:31:40 -369.500088 0.0001 FIRE: 18 22:31:40 -369.500088 0.0001 FIRE: 19 22:31:40 -369.500088 0.0001 Optimization terminated successfully. Current function value: -0.512559 Iterations: 219 Function evaluations: 501 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.512559104095 Vacancy Formation Energy (unrelaxed): 0.483924547428 Unrelaxed Cell Volume: 5814.7586951 Relaxed Cell Volume: 5700.6607447 Relaxation Volume: 114.0979504 Relaxed Cell Vector: [15.913732920413391, -7.956866314390504, 13.781696797940484, 6.776257444370337e-06, -6.895844883606482e-05, 25.992519940401923] Unrelaxed Cell Vector: [15.7864772639, -7.89323863195, 13.671490346802857, 0.0, 0.0, 26.9420481637] Relaxed Cell: [[ 1.59137329e+01 0.00000000e+00 0.00000000e+00] [-7.95686631e+00 1.37816968e+01 0.00000000e+00] [ 6.77625744e-06 -6.89584488e-05 2.59925199e+01]] Unrelaxed Cell: [[15.78647726 0. 0. ] [-7.89323863 13.67149035 0. ] [ 0. 0. 26.94204816]] Supercell Size: 6 Unrelaxed Cell: [[18.94377272 0. 0. ] [-9.47188636 16.40578842 0. ] [ 0. 0. 32.3304578 ]] Unrelaxed Cell Vector: [18.94377271668, -9.47188635834, 16.40578841616343, 0.0, 0.0, 32.33045779644] Unrelaxed Cell Energy: -640.171134146 Energy of Unrelaxed Cell With Vacancy: -640.171134146 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:54 -638.205332 0.0415 FIRE: 1 22:31:54 -638.205455 0.0408 FIRE: 2 22:31:54 -638.205694 0.0396 FIRE: 3 22:31:54 -638.206036 0.0378 FIRE: 4 22:31:54 -638.206462 0.0355 FIRE: 5 22:31:54 -638.206951 0.0326 FIRE: 6 22:31:54 -638.207478 0.0293 FIRE: 7 22:31:54 -638.208016 0.0256 FIRE: 8 22:31:54 -638.208596 0.0213 FIRE: 9 22:31:54 -638.209183 0.0162 FIRE: 10 22:31:54 -638.209730 0.0105 FIRE: 11 22:31:54 -638.210191 0.0073 FIRE: 12 22:31:54 -638.210485 0.0054 FIRE: 13 22:31:54 -638.210583 0.0069 FIRE: 14 22:31:54 -638.210588 0.0067 FIRE: 15 22:31:54 -638.210599 0.0065 FIRE: 16 22:31:54 -638.210615 0.0061 FIRE: 17 22:31:54 -638.210634 0.0056 FIRE: 18 22:31:54 -638.210655 0.0050 FIRE: 19 22:31:54 -638.210678 0.0043 FIRE: 20 22:31:54 -638.210701 0.0041 FIRE: 21 22:31:54 -638.210726 0.0037 FIRE: 22 22:31:54 -638.210749 0.0032 FIRE: 23 22:31:54 -638.210770 0.0027 FIRE: 24 22:31:54 -638.210786 0.0021 FIRE: 25 22:31:55 -638.210797 0.0019 FIRE: 26 22:31:55 -638.210804 0.0028 FIRE: 27 22:31:55 -638.210809 0.0033 FIRE: 28 22:31:55 -638.210815 0.0034 FIRE: 29 22:31:55 -638.210811 0.0030 FIRE: 30 22:31:55 -638.210821 0.0021 FIRE: 31 22:31:55 -638.210828 0.0014 FIRE: 32 22:31:55 -638.210829 0.0013 FIRE: 33 22:31:55 -638.210830 0.0012 FIRE: 34 22:31:55 -638.210832 0.0011 FIRE: 35 22:31:55 -638.210835 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.224355 Iterations: 226 Function evaluations: 455 Current VFE: -1.22435495681 Energy of Supercell: -640.171134146 Unrelaxed Cell Volume: 10047.9030251 Current Relaxed Cell Volume: 9854.72198872 Current Relaxation Volume: 193.181036412 Current Cell: [[ 1.90979978e+01 0.00000000e+00 0.00000000e+00] [-9.54899878e+00 1.65393513e+01 0.00000000e+00] [ 1.88644554e-04 -5.22159608e-05 3.11988125e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:14 -639.913611 0.0365 FIRE: 1 22:32:14 -639.913695 0.0359 FIRE: 2 22:32:14 -639.913856 0.0347 FIRE: 3 22:32:14 -639.914084 0.0328 FIRE: 4 22:32:14 -639.914365 0.0305 FIRE: 5 22:32:14 -639.914682 0.0277 FIRE: 6 22:32:14 -639.915016 0.0245 FIRE: 7 22:32:14 -639.915350 0.0212 FIRE: 8 22:32:14 -639.915702 0.0173 FIRE: 9 22:32:15 -639.916049 0.0132 FIRE: 10 22:32:15 -639.916367 0.0094 FIRE: 11 22:32:15 -639.916637 0.0074 FIRE: 12 22:32:15 -639.916845 0.0078 FIRE: 13 22:32:15 -639.916987 0.0077 FIRE: 14 22:32:15 -639.917065 0.0079 FIRE: 15 22:32:15 -639.917080 0.0076 FIRE: 16 22:32:15 -639.917089 0.0074 FIRE: 17 22:32:15 -639.917108 0.0072 FIRE: 18 22:32:15 -639.917133 0.0068 FIRE: 19 22:32:15 -639.917165 0.0063 FIRE: 20 22:32:15 -639.917200 0.0057 FIRE: 21 22:32:15 -639.917237 0.0050 FIRE: 22 22:32:15 -639.917274 0.0042 FIRE: 23 22:32:15 -639.917311 0.0032 FIRE: 24 22:32:15 -639.917346 0.0021 FIRE: 25 22:32:15 -639.917374 0.0014 FIRE: 26 22:32:15 -639.917393 0.0010 FIRE: 27 22:32:15 -639.917401 0.0019 FIRE: 28 22:32:15 -639.917401 0.0029 FIRE: 29 22:32:15 -639.917402 0.0029 FIRE: 30 22:32:15 -639.917403 0.0028 FIRE: 31 22:32:15 -639.917406 0.0027 FIRE: 32 22:32:15 -639.917409 0.0026 FIRE: 33 22:32:15 -639.917413 0.0024 FIRE: 34 22:32:15 -639.917416 0.0021 FIRE: 35 22:32:15 -639.917420 0.0019 FIRE: 36 22:32:15 -639.917425 0.0016 FIRE: 37 22:32:15 -639.917429 0.0013 FIRE: 38 22:32:15 -639.917433 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.228187 Iterations: 176 Function evaluations: 391 Current VFE: -1.22818698353 Energy of Supercell: -640.171134146 Unrelaxed Cell Volume: 10047.9030251 Current Relaxed Cell Volume: 9854.2083398 Current Relaxation Volume: 193.694685329 Current Cell: [[ 1.90983561e+01 0.00000000e+00 0.00000000e+00] [-9.54917786e+00 1.65396611e+01 0.00000000e+00] [ 1.91221146e-04 -5.30488704e-05 3.11960167e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:32 -639.917444 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.228187 Iterations: 282 Function evaluations: 540 Step Time Energy fmax FIRE: 0 22:32:54 -639.917444 0.0010 FIRE: 1 22:32:54 -639.917444 0.0010 FIRE: 2 22:32:54 -639.917444 0.0010 FIRE: 3 22:32:54 -639.917445 0.0009 FIRE: 4 22:32:54 -639.917445 0.0009 FIRE: 5 22:32:54 -639.917446 0.0009 FIRE: 6 22:32:54 -639.917447 0.0008 FIRE: 7 22:32:54 -639.917448 0.0007 FIRE: 8 22:32:54 -639.917449 0.0007 FIRE: 9 22:32:54 -639.917451 0.0006 FIRE: 10 22:32:54 -639.917452 0.0005 FIRE: 11 22:32:54 -639.917454 0.0004 FIRE: 12 22:32:54 -639.917456 0.0004 FIRE: 13 22:32:54 -639.917458 0.0004 FIRE: 14 22:32:54 -639.917460 0.0004 FIRE: 15 22:32:54 -639.917462 0.0004 FIRE: 16 22:32:54 -639.917464 0.0003 FIRE: 17 22:32:54 -639.917466 0.0002 FIRE: 18 22:32:54 -639.917467 0.0001 FIRE: 19 22:32:54 -639.917466 0.0001 Optimization terminated successfully. Current function value: -1.228210 Iterations: 307 Function evaluations: 631 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.22820989564 Vacancy Formation Energy (unrelaxed): 0.483924547428 Unrelaxed Cell Volume: 10047.9030251 Relaxed Cell Volume: 9854.2083398 Relaxation Volume: 193.694685329 Relaxed Cell Vector: [19.098382535327808, -9.549191500842966, 16.539684595551297, 3.213977830495485e-05, -0.00010370633741706373, 31.195839651991168] Unrelaxed Cell Vector: [18.94377271668, -9.47188635834, 16.40578841616343, 0.0, 0.0, 32.33045779644] Relaxed Cell: [[ 1.90983825e+01 0.00000000e+00 0.00000000e+00] [-9.54919150e+00 1.65396846e+01 0.00000000e+00] [ 3.21397783e-05 -1.03706337e-04 3.11958397e+01]] Unrelaxed Cell: [[18.94377272 0. 0. ] [-9.47188636 16.40578842 0. ] [ 0. 0. 32.3304578 ]] Supercell Size: 7 Unrelaxed Cell: [[ 22.10106817 0. 0. ] [-11.05053408 19.14008649 0. ] [ 0. 0. 37.71886743]] Unrelaxed Cell Vector: [22.10106816946, -11.05053408473, 19.140086485524, 0.0, 0.0, 37.71886742918] Unrelaxed Cell Energy: -1016.56805098 Energy of Unrelaxed Cell With Vacancy: -1016.56805098 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:18 -1014.602249 0.0415 FIRE: 1 22:33:18 -1014.602372 0.0408 FIRE: 2 22:33:18 -1014.602610 0.0396 FIRE: 3 22:33:18 -1014.602952 0.0378 FIRE: 4 22:33:18 -1014.603379 0.0355 FIRE: 5 22:33:18 -1014.603868 0.0326 FIRE: 6 22:33:18 -1014.604395 0.0293 FIRE: 7 22:33:18 -1014.604934 0.0256 FIRE: 8 22:33:18 -1014.605516 0.0213 FIRE: 9 22:33:19 -1014.606107 0.0162 FIRE: 10 22:33:19 -1014.606663 0.0105 FIRE: 11 22:33:19 -1014.607143 0.0078 FIRE: 12 22:33:19 -1014.607471 0.0062 FIRE: 13 22:33:19 -1014.607631 0.0067 FIRE: 14 22:33:19 -1014.607622 0.0102 FIRE: 15 22:33:19 -1014.607633 0.0100 FIRE: 16 22:33:19 -1014.607652 0.0097 FIRE: 17 22:33:19 -1014.607680 0.0091 FIRE: 18 22:33:19 -1014.607715 0.0084 FIRE: 19 22:33:19 -1014.607753 0.0076 FIRE: 20 22:33:19 -1014.607794 0.0066 FIRE: 21 22:33:19 -1014.607834 0.0055 FIRE: 22 22:33:19 -1014.607874 0.0042 FIRE: 23 22:33:19 -1014.607912 0.0029 FIRE: 24 22:33:19 -1014.607941 0.0021 FIRE: 25 22:33:19 -1014.607958 0.0012 FIRE: 26 22:33:19 -1014.607962 0.0024 FIRE: 27 22:33:19 -1014.607962 0.0024 FIRE: 28 22:33:19 -1014.607963 0.0023 FIRE: 29 22:33:19 -1014.607965 0.0022 FIRE: 30 22:33:19 -1014.607967 0.0021 FIRE: 31 22:33:19 -1014.607969 0.0020 FIRE: 32 22:33:19 -1014.607971 0.0018 FIRE: 33 22:33:19 -1014.607974 0.0016 FIRE: 34 22:33:19 -1014.607977 0.0014 FIRE: 35 22:33:19 -1014.607980 0.0011 FIRE: 36 22:33:19 -1014.607984 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.223424 Iterations: 233 Function evaluations: 469 Current VFE: -2.22342366255 Energy of Supercell: -1016.56805098 Unrelaxed Cell Volume: 15955.6978594 Current Relaxed Cell Volume: 15651.4019043 Current Relaxation Volume: 304.295955057 Current Cell: [[ 2.22823185e+01 0.00000000e+00 0.00000000e+00] [-1.11411592e+01 1.92970538e+01 0.00000000e+00] [ 1.86090226e-04 -4.62540160e-05 3.64000398e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:48 -1017.309597 0.0353 FIRE: 1 22:33:48 -1017.309675 0.0346 FIRE: 2 22:33:49 -1017.309827 0.0334 FIRE: 3 22:33:49 -1017.310042 0.0316 FIRE: 4 22:33:49 -1017.310305 0.0293 FIRE: 5 22:33:49 -1017.310602 0.0265 FIRE: 6 22:33:49 -1017.310913 0.0234 FIRE: 7 22:33:49 -1017.311223 0.0201 FIRE: 8 22:33:49 -1017.311546 0.0163 FIRE: 9 22:33:49 -1017.311860 0.0122 FIRE: 10 22:33:49 -1017.312144 0.0085 FIRE: 11 22:33:49 -1017.312376 0.0065 FIRE: 12 22:33:49 -1017.312546 0.0072 FIRE: 13 22:33:49 -1017.312654 0.0076 FIRE: 14 22:33:49 -1017.312704 0.0080 FIRE: 15 22:33:49 -1017.312712 0.0079 FIRE: 16 22:33:49 -1017.312726 0.0075 FIRE: 17 22:33:49 -1017.312747 0.0071 FIRE: 18 22:33:49 -1017.312772 0.0064 FIRE: 19 22:33:49 -1017.312800 0.0057 FIRE: 20 22:33:49 -1017.312830 0.0050 FIRE: 21 22:33:49 -1017.312860 0.0045 FIRE: 22 22:33:49 -1017.312891 0.0038 FIRE: 23 22:33:49 -1017.312921 0.0030 FIRE: 24 22:33:49 -1017.312947 0.0021 FIRE: 25 22:33:49 -1017.312967 0.0014 FIRE: 26 22:33:49 -1017.312980 0.0024 FIRE: 27 22:33:50 -1017.312989 0.0033 FIRE: 28 22:33:50 -1017.312996 0.0037 FIRE: 29 22:33:50 -1017.313005 0.0037 FIRE: 30 22:33:50 -1017.313019 0.0031 FIRE: 31 22:33:50 -1017.313036 0.0021 FIRE: 32 22:33:50 -1017.313052 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.226884 Iterations: 176 Function evaluations: 388 Current VFE: -2.226884454 Energy of Supercell: -1016.56805098 Unrelaxed Cell Volume: 15955.6978594 Current Relaxed Cell Volume: 15650.9110058 Current Relaxation Volume: 304.78685357 Current Cell: [[ 2.22825782e+01 0.00000000e+00 0.00000000e+00] [-1.11412891e+01 1.92972788e+01 0.00000000e+00] [ 1.88672928e-04 -4.71428590e-05 3.63980494e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:14 -1017.313058 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.226884 Iterations: 321 Function evaluations: 589 Step Time Energy fmax FIRE: 0 22:34:50 -1017.313058 0.0010 FIRE: 1 22:34:50 -1017.313058 0.0010 FIRE: 2 22:34:50 -1017.313060 0.0009 FIRE: 3 22:34:50 -1017.313062 0.0009 FIRE: 4 22:34:50 -1017.313064 0.0009 FIRE: 5 22:34:50 -1017.313066 0.0009 FIRE: 6 22:34:50 -1017.313069 0.0009 FIRE: 7 22:34:50 -1017.313072 0.0008 FIRE: 8 22:34:50 -1017.313075 0.0008 FIRE: 9 22:34:50 -1017.313078 0.0007 FIRE: 10 22:34:50 -1017.313081 0.0006 FIRE: 11 22:34:50 -1017.313083 0.0005 FIRE: 12 22:34:50 -1017.313084 0.0003 FIRE: 13 22:34:50 -1017.313085 0.0003 FIRE: 14 22:34:51 -1017.313085 0.0003 FIRE: 15 22:34:51 -1017.313085 0.0003 FIRE: 16 22:34:51 -1017.313085 0.0003 FIRE: 17 22:34:51 -1017.313085 0.0002 FIRE: 18 22:34:51 -1017.313085 0.0002 FIRE: 19 22:34:51 -1017.313086 0.0002 Optimization terminated successfully. Current function value: -2.226913 Iterations: 330 Function evaluations: 656 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -2.22691251444 Vacancy Formation Energy (unrelaxed): 0.483924547428 Unrelaxed Cell Volume: 15955.6978594 Relaxed Cell Volume: 15650.9110058 Relaxation Volume: 304.78685357 Relaxed Cell Vector: [22.282592393631152, -11.141296190422942, 19.297291029552397, 6.264299811600188e-06, -6.618732927652187e-05, 36.397964504337125] Unrelaxed Cell Vector: [22.10106816946, -11.05053408473, 19.140086485524, 0.0, 0.0, 37.71886742918] Relaxed Cell: [[ 2.22825924e+01 0.00000000e+00 0.00000000e+00] [-1.11412962e+01 1.92972910e+01 0.00000000e+00] [ 6.26429981e-06 -6.61873293e-05 3.63979645e+01]] Unrelaxed Cell: [[ 22.10106817 0. 0. ] [-11.05053408 19.14008649 0. ] [ 0. 0. 37.71886743]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.4839245474282734, 0.483924547428046, 0.483924547428046] Formation Energy By Size: [-0.5125591040952031, -1.2282098956432037, -2.226912514437231] Relaxation Volume By Size: [114.09795039964683, 193.69468532879728, 304.7868535697489] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.48392455 0.48392455] Fitting Results: (array([4.83924547e-01, 6.74320205e-11]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-0.5125591 -1.2282099] Fitting Results: (array([ -2.2112467 , 212.33594914]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [114.0979504 193.69468533] Fitting Results: (array([ 303.03085968, -23616.6136603 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.48392455 0.48392455] Fitting Results: (array([ 4.83924547e-01, -4.57970138e-14]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-1.2282099 -2.22691251] Fitting Results: (array([ -3.92549335, 582.61322536]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [193.69468533 304.78685357] Fitting Results: (array([ 493.73101373, -64807.84693414]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.48392455 0.48392455 0.48392455] Fitting Results: (array([4.83924547e-01, 4.78638407e-11]), array([3.78092579e-27]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.5125591 -1.2282099 -2.22691251] Fitting Results: (array([ -2.97973931, 319.81410972]), array([0.11398058]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [114.0979504 193.69468533 304.78685357] Fitting Results: (array([ 388.52127568, -35572.94549196]), array([1410.54300768]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.48392455 0.48392455 0.48392455] Fitting Results: (array([ 4.83924547e-01, -3.61693664e-10, 1.74594932e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-0.5125591 -1.2282099 -2.22691251] Fitting Results: (array([-5.72268741e+00, 2.56851267e+03, -9.58623316e+03]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [114.0979504 193.69468533 304.78685357] Fitting Results: (array([ 6.93658595e+02, -2.85727824e+05, 1.06641372e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.48392455 0.48392455 0.48392455] Fitting Results: (array([ 4.83924547e-01, -1.64994811e-10, 4.09295285e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-0.5125591 -1.2282099 -2.22691251] Fitting Results: (array([-5.22954306e+00, 1.48852653e+03, -2.24725884e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [114.0979504 193.69468533 304.78685357] Fitting Results: (array([ 6.38799100e+02, -1.65585531e+05, 2.49994717e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.48392455 0.48392455 0.48392455] Fitting Results: (array([ 4.83924547e-01, -1.00074234e-10, 1.32635062e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-0.5125591 -1.2282099 -2.22691251] Fitting Results: (array([-4.90843294e+00, 1.13207646e+03, -7.28240285e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [114.0979504 193.69468533 304.78685357] Fitting Results: (array([ 6.03077432e+02, -1.25932495e+05, 8.10125746e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.4839245474277339, 0.48392454742804614]) list([0.4839245474278739]) list([0.4839245474283732]) list([0.4839245474282834]) list([0.48392454742822516])] Formation Energy Fits By Size: [list([-2.2112466972201275, -3.9254933464018764]) list([-2.9797393075020415]) list([-5.722687414092415]) list([-5.229543057023568]) list([-4.908432938822599])] Relaxation Volume Fits By Size: [list([303.0308596820259, 493.73101372758805]) list([388.52127568114116]) list([693.6585945818058]) list([638.7990999433781]) list([603.077432331694])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.48392454742804614 "source-unit" "eV" "source-std-uncert-value" 2.8060437216481663e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.15729545278 "source-unit" "angstrom" } "host-b" { "source-value" 3.1572954527799997 "source-unit" "angstrom" } "host-c" { "source-value" 5.38840963274 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.4818776253382684 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.15729545278 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1572954527799997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.38840963274 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -3.9254933464018764 "source-unit" "eV" "source-std-uncert-value" 1.797194067909599 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.15729545278 "source-unit" "angstrom" } "host-b" { "source-value" 3.1572954527799997 "source-unit" "angstrom" } "host-c" { "source-value" 5.38840963274 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.4818776253382684 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.15729545278 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1572954527799997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.38840963274 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 493.73101372758805 "source-unit" "angstrom^3" "source-std-uncert-value" 199.92758154807876 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.15729545278 "source-unit" "angstrom" } "host-b" { "source-value" 3.1572954527799997 "source-unit" "angstrom" } "host-c" { "source-value" 5.38840963274 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } ]